Home

Welcome to the GW100 site. GW100 is a project to benchmark the GW approach for molecules.

The GW100 set is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed using the GW method using different independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level. The use of different codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation.

Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.

 

Advertisements